Materials Data on Y5Al3C4 by Materials Project

Abstract

Y5Al3C4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Al and three C atoms. Both Y–Al bond lengths are 3.11 Å. There are two shorter (2.45 Å) and one longer (2.51 Å) Y–C bond lengths. In the second Y site, Y is bonded to six C atoms to form edge-sharing YC6 octahedra. There are two shorter (2.51 Å) and four longer (2.70 Å) Y–C bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a trigonal planar geometry to three C atoms. All Al–C bond lengths are 2.07 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are two inequivalent C sites. In the first C site, C is bonded to four Y and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CY4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second C site, C is bonded to five Y and one Al atom to form a mixture of corner and edge-sharing CY5Al octahedra. The corner-sharing octahedra tilt angles range from 0–58°.